![CAS 59137-36-9 4′-[(S)-2-Methylbutyl]biphenyl-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/s888279.gif)
CAS RN: 59137-36-9
4′-[(S)-2-Methylbutyl]biphenyl-4-carbonitrile
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINS888279
59137-36-9 / 4-[4-(2-methylbutyl)phenyl]benzonitrile
Basic Information
CAS
59137-36-9
Multi CAS
Yes
Molecular Formula
C18H19N
Molecular Weight
249.300000
Exact Mass
249.151750
InChI
InChI=1S/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3
InChIKey
DNJQGRFZQMOYGM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
79.75
TPSA
23.79
LogP / Solubility
WLOGP
4.81
MLOGP
4.24
XLogP3
5.4
Consensus LogP
4.82
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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